tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate

C27H34F2N4O5 — CID 118402090

About tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate (PubChem CID 118402090) has the molecular formula C27H34F2N4O5 and a molecular weight of 532.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate
• PubChem CID: 118402090
• Molecular Formula: C27H34F2N4O5
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.25
• IUPAC Name: tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate
• SMILES: Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)NOCC(NC(=O)OC(C)(C)C)C(C)C)n2c1
• InChI: InChI=1S/C27H34F2N4O5/c1-15(2)21(31-26(35)38-27(5,6)7)14-37-32-25(34)23-17(4)30-24-22(11-16(3)12-33(23)24)36-13-18-19(28)9-8-10-20(18)29/h8-12,15,21H,13-14H2,1-7H3,(H,31,35)(H,32,34)
• InChIKey: VCWHHTIDBRIQJX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate (CID 118402090) is tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate is Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)NOCC(NC(=O)OC(C)(C)C)C(C)C)n2c1.

What is the InChIKey of tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate?

The InChIKey is VCWHHTIDBRIQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O5/c1-15(2)21(31-26(35)38-27(5,6)7)14-37-32-25(34)23-17(4)30-24-22(11-16(3)12-33(23)24)36-13-18-19(28)9-8-10-20(18)29/h8-12,15,21H,13-14H2,1-7H3,(H,31,35)(H,32,34).

What are the key properties of tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate?

tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate has a molecular weight of 532.59 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]oxy-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 118402090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).